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[Display omitted] In the adsorption process of functionalized layered double hydroxide (LDH) to target pollutants it, is essential to investigate the role of functional groups. In this work, 2‑mercaptoethane sulfonic acid (MS) was used as an intercalation modifier to prepare functionalized NiFe-LDH by solvothermal method. The interfacial interaction between the functional groups and the NiFe-LDH surface was studied via molecular dynamics simulation. During the intercalation process, the more negatively charged sulfonic acid group tends to self-assemble electrostatically with the LDH laminate, while the sulfhydryl group is involved in complexing heavy metal ions. The adsorption experiments showed that the adsorption performance of the adsorbent for the three ions of Cd2+, Mn2+, and Co2+ at 298.15 K was 266.16 mg/g, 175.60 mg/g, and 106.56 mg/g, respectively, which were 10 times, 8.7 times, and 4.9 times higher than that of unmodified NiFe-LDH. Meanwhile, Multiwfn wavefunction analysis combined Visual Molecular Dynamics (VMD) was applied to analyze and visualize the reaction active sites & the interactions between MS and NiFe-LDH, and the complexation of the functional group of MS with metal ions, to insight the role of the functional groups in MS molecule, and to reveal the cause that the adsorption capacity of modified NiFe-LDH for heavy metals greatly improves from the view of atoms. [ABSTRACT FROM AUTHOR]

Developing a 3D material to support α-Fe 2 O 3 nanorods to improve their adsorption performance for Congo Red (CR) is a major challenge. Herein, a novel 3D composite adsorbent was designed, where 2D material Ti 3 C 2 MX and CoFe-LDH stacked on top of each other as the support material of α-Fe 2 O 3 nanorods (α-Fe 2 O 3 @LDH@MX). The specific surface area of the α-Fe 2 O 3 @LDH@MX was increased by 2 times (101.28 m2/g) than original CoFe-LDH@MX, thus more favorable for capturing CR (698.25 mg/g). The results of kinetic studies demonstrate that the effective 3D composite structure enables unhindered movement of CR within the α-Fe 2 O 3 @LDH@MX. The Langmuir model can accurately describe the adsorption process of CR on the α-Fe 2 O 3 @LDH@MX, which means that the process belongs to monomolecular layer chemisorption. Molecular dynamics simulations revealed that the α-Fe 2 O 3 interface primarily interacts with oxygen within the -SO 3 group, achieving an adsorption energy up to E in teraction = −20,375.89 kcal/mol. The results of XPS analysis further revealed that interaction between Fe and O achieved the removal of CR. In this paper, the enhancement of α-Fe 2 O 3 adsorption performance has been successfully achieved through innovative structural design. This significantly advances its potential applications and offers new insights for future material design. [Display omitted] • 3D support improves the exposure of α-Fe 2 O 3 nanorod active sites and promotes rapid response to Congo red. • α-Fe 2 O 3 @LDH@MX has outstanding adsorption capacity for Congo red and excellent anti-interference ability. • Quantum chemistry and molecular dynamics simulations were used to provide in-depth insights into the adsorption mechanism. [ABSTRACT FROM AUTHOR]

In the present work, phosphogypsum (PG) waste was used as a calcium source, and integrated with 2-hydroxyphosphonoacetic acid (HPA) doping, modified inorganic-organic amorphous calcium phosphate hybrid composite was prepared, to remove Cd2+ and Co2+in aqueous solution. The study demonstrated that when pH=8, the equilibrium adsorption capacity of hydroxyapatite (HAP) for Cd2+ and Co2+ can reach 275.84 mg/g and 70.63 mg/g, respectively. After modification with HPA, the adsorption capacity of 20HPA-HAP for Cd2+ and Co2+ was higher at 468.92 mg/g and 171.38 mg/g, respectively. Regeneration experiments show that the adsorbent has good recycling performance, and the adsorbent has a good adsorption effect on low-concentration cadmium and cobalt ions in the actual hard gold electroplating wastewater. Meanwhile, the adsorption mechanism of 20HPA-HAP for Cd2+ and Co2+ was vividly visualized through Multiwfn wavefunction program and VMD program. Therefore, the reason why doping HPA greatly improves the adsorption performance of amorphous calcium phosphate on heavy metal ions was revealed from the atomic point of view. The findings suggest a promising approach for the effective utilization of discarded PG and the effective treatment of heavy metal pollution in industrial wastewater, highlighting the dual benefit of waste material repurposing and pollution control, which was an innovative strategy of turning waste into treasure. [Display omitted] • HPA/HAP was firstly to prepare by PG waste as calcium source and HPA as dopant. • HPA/HAP composite has excellent adsorption properties for Cd2+ and Co2+. • The interaction of HPA with two metal ions was vividly visualized and compared. • This work realized the resource of PG waste and the immobilization of Cd2+ and Co2+. [ABSTRACT FROM AUTHOR]

BACKGROUND: Copper is a heavy metal that is widely available in nature and has attracted people's attention because of its toxicity and difficult biodegradability. Using modified montmorillonite to adsorb copper ions (Cu2+) was widely adopted because of its simple operation, high efficiency, and easy availability. RESULTS: Na‐montmorillonite (Na‐Mt) was modified through a Gemini surfactant (containing four ammonium cations) to explore the adsorption capacity for Cu2+ in aqueous media. The resulting product is called G‐Mt. FT‐IR XRDBET results indicated that Gemini surfactant has significantly intercalated into the montmorillonite interlayers. The results ofbatch adsorption experiments presented that the amount of adsorbed (qe) depend on pH value and qe (G‐Mt) can reach to 29.30 mg/g, which was greater than that of Na‐Mt (25.30 mg/g) when pH is 6.0 and initial Cu2+ concentration is 75 mg/L. The experimental data matched well with Langmuir isotherm. The thermodynamic analysis implied that adsorption of Cu2+ was endothermic and a spontaneous process. Molecular dynamics (MD) models were carried out to investigate the microstructure and kinetic information of Gemini cations in the interlayer of G‐Mt. The results elucidated that the distribution and interaction characteristic of ammonium cations of Gemini surfactant including four ammonium cations were completely different from that of the quaternary ammonium salts containing asingle ammonium cation. CONCLUSION: Generally, considering the comprehensive performances, polyamine Gemini surfactant to modify montmorillonite can improve its ability to adsorb Cu2+. The micro environment in the interlayer space and adsorption properties of G‐Mt on Cu2+, which will improve the potential utilization of G‐Mt in soil remediation or wastewater treatment. © 2019 Society of Chemical Industry [ABSTRACT FROM AUTHOR]

Abstract Herein, we reported the adsorption and desorption of Pb(II) on l -lysine modified montmorillonite (L-Mt) with molecular dynamics simulation. l -lysine (Lys) modified montmorillonite (L-Mt) was prepared, characterized by various analytical techniques, and the simulation studies were performed to evaluate the interlayer structure and interaction properties of l -lysine and L-Mt. The results of X-ray powder diffraction (XRD) and Fourier transform infrared (FTIR) spectrum suggested that Lys+ was intercalated into the interlayer of Na-montmorillonite (Na Mt) successfully. The batch adsorption experiments were implemented to study the adsorption capacity of Pb(II) on L-Mt in water. The maximum adsorption capacity of Pb(II) on the L-Mt (up to 43.3 mmol/100 g) were considerably higher than that on Na Mt (up to 15.3 mmol/100 g), at room temperature. The adsorption isotherms of both, L-Mt and Na Mt can fit the Langmuir isotherm. The adsorption experiments showed that Pb(II) removal efficiency of L-Mt is better than Na Mt in acidic solution. The simulation results revealed the micro-mechanism of Lys+ inserted into the interlayer gallery of Na Mt. It can be deduced that lysine interacted with montmorillonite surface mainly through the protonated side-chain amino group rather than through the protonated main-chain amino group or deprotonated carboxyl group. These consequences are expected to elucidate the adsorption mechanisms occurring at the water/clay minerals interface at atom level, providing significant insight into the adsorption and retention of Pb(II) on L-Mt composite, and lead to relevant engineering applications while treating heavy metals of wastewater. Graphical abstract Unlabelled Image Highlights • l -lysine modified montmorillonite (L-Mt) has higher adsorption capacity for Pb(II) than Na Mt. Their maximum adsorption capacity is 43.3 mmol/100 g and 15.3 mmol/100 g, respectively. • L-Mt is more efficient on the retention of Pb(II) than Na Mt. When pH 3.0, the desorption ratio of Pb(II) is 16.08% and 58.31%, respectively. • The microstructure and interaction between lysine and Na Mt has been revealed by molecular dynamic simulation. [ABSTRACT FROM AUTHOR]

A highly resourceful, eco-friendly, and recyclable magnetic adsorbent based on montmorillonite (CoFe2O4/MMT) was fabricated via a facile hydrothermal method to harvest tetracycline (TC) and ciprofloxacin (CIP) from pollutant water. The prepared adsorbent was characterized by XRD, FT-IR, SEM, and VSM methods to comprehend its structure, morphology, and magnetism. Effects of experimental parameters including solution pH, adsorption time, initial concentration, and ion strength were studied in details. The experimental adsorption data of TC and CIP fitted into pseudo-second-order kinetic model and Langmuir isotherm, respectively. The maximum adsorptions of TC and CIP could reach up to 240.91 and 224.00 mg/g. The thermodynamic study indicates that the adsorption process is spontaneous. In addition, the antibiotics can be further degraded under visible light environment and the magnetic sorbent can also be thermally regenerated.ᅟ [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Efficient Fe-ZrO 2 /g-C 3 N 4 photocatalyst successfully prepared. • FZ-GCN is efficient for the degradation of acarbose (ACB) and rhodamine (RhB). • Prepared catalyst have more degradation ability under visible light. • Acarbose (ACB) degradation products was studied. Abstract Fe-ZrO 2 imbedded g-C 3 N 4 was successfully prepaid by solvo-thermal method for the photo-degradation of anti-diabetic drug, acarbose (ACB). The synthesized material were characterized with the help of FT-IR-Spectroscopy, X-ray diffraction, UV–vis-Spectroscopy, X-ray photoelectron spectroscopy, transmission electron microscopy, HPLC-MS and scanning electron microscopy. These characterization results indicated that the target materials was well prepared and photo-catalytically active. The target catalyst (Fe-ZrO 2 /g-C 3 N 4) showed very high photo-degradation rate against acarbose (ACB) and rhodamine (RhB). Presence of heterojunction between FZ and GCN increased the surface area and light absorbance capability. HPLC-MS scrutiny indicated that photo-degradation process, under visible light, split the ACB into lot of intermediates and finally degraded completely. [ABSTRACT FROM AUTHOR]

Our previous studies have shown that the modification of hydroxyapatite with organic phosphonates can greatly improve the adsorption effect of hydroxyapatite on heavy metal ion pollutants. Hydroxyethylydene-1,1-diphosphonate (HEDP) is a widely used multi-purpose chemical agent with the advantage of lower-cost, but the preparation and application of hydroxyapatite composites doped by HEDP have not been reported. Therefore, in the present work, calcium nitrate and diammonium hydrogen phosphate were used as the calcium source and inorganic phosphorus source, respectively. 5%, 10%, 20% and 25% HEDP was added as an organophosphine source in the process of preparing hydroxyapatite （HAP）to obtain inorganic-organic phosphorus hybrid HAP composite materials with different HEDP doping amounts, respectively. XRD characterization showed that when HEDP doping was 20% of total phosphorus, the crystallinity of the resulting composite material was greatly reduced and became amorphous HAP, and the maximum adsorption capacity of the obtained amorphous HAP was 1893.7 mg/g, 239.3 mg/g, 285.4 mg/g, and 339.7 mg/g for Pb2+, Cu2+, Zn2+ and Cd2+, respectively, which was 8.47, 4.25, 3.29, 3.41 times that of the commercial HAP, respectively. Furthermore, Hirshfeld surface analysis specially including fingerprint plot was applied to investigate the interaction between HEDP and HAP, and reduced density gradient (RDG) method was carried out to explore the interaction mechanism of HEDP doping amorphous HAP composite and heavy metal ions. Because of the low price of HEDP, the simple and low-consumption preparation method and the excellent removal effect to various heavy metal pollutants, the inorganic-organic phosphorus hybrid amorphous HEDP-HAP composite material will have broad application prospects in the field of heavy metal pollution control. [Display omitted] • Inorganic-organic phosphorus hybrid amorphous HEDP-HAP was synthesized. • The adsorption capacity of HAP-H-2.0 was much higher than that of HAP. • Hirshfeld surface analysis combined fingerprint plot were applied. • RDG was firstly used to reveal the interaction mechanism among different fragments. [ABSTRACT FROM AUTHOR]

Amino trimethylposphonate(ATMP) functionalized HAP were synthesized with different ATMP addition (0, 5%, 10%, 15%) and the adsorption performance towards Pb2+ and Cd2+ were studied in an aqueous solution. Under the optimum condition, HAP with ATMP addition of 10% (10AT-HAP) displayed the most efficient adsorption performance with the adsorption capacity of 1458.79 mg/g and 321.26 mg/g towards Pb2+ and Cd2+, respectively, which improved 76% and 92% than that of the artificially prepared HAP in the laboratory, respectively. For both heavy metal ions, the adsorption mechanism also included ion exchange and surface complexation, in which the surface complexation played a predominant role. In addition, XRD showed that a new crystal phase was formed after Pb2+ adsorption, while no new phase appeared after Cd2+ adsorption, indicating that the adsorption mechanism of Pb2+ involved dissolution-precipitation. The fitting results of adsorption isotherm and kinetics showed that the adsorption of Pb2+ and Cd2+ on HAP and 10AT-HAP were well fitted by the Langmuir isotherm model and Pseudo-second model. Moreover, Multiwfn wavefunction program based on density functional theory (DFT) was applied to deeply probe and vividly visualize the interaction sites, interaction types, interaction strength and the essence of interactions between HAP and ATMP or ATMP-HAP composite and heavy metal ions. [Display omitted] • The adsorption capacity of 10AT-HAP on Pb2+ and Cd2+ reached 1458.79 and 321.26 mg/g. • The adsorption mechanisms were revealed by experiment and Multiwfn program. • ATMP formed ternary complex with HAP and heavy metal ions. • The oxygen atoms of the phosphate groups of ATMP played a major complexation role. [ABSTRACT FROM AUTHOR]

MoS 2 /montmorillonite (MoS 2 /Mt) composite was successfully synthesized through a simple hydrothermal method, and its adsorption performance for two emerging contaminants-atenolol (ATE) and acebutolol (ACE) was researched. The batch experiments revealed that the adsorption process can be described by the Pseudo-second order model and Langmuir model, and the adsorption capacity of MoS 2 /Mt, MoS 2 and Mt for ATE were 132.08 mg/g, 60.68 mg/g and 74.23 mg/g, for ACE were 113.82 mg/g, 33.01 mg/g and 36.05 mg/g, respectively. Besides, Fourier-transform infrared spectroscopy (FTIR), BET specific surface area measurement and X-ray photoelectron spectroscopy (XPS) were also employed to analyze the adsorption mechanism. Moreover, quantitative molecular surface analysis and weak intermolecular interaction analysis with independent gradient model were combined to probe the microscopic interaction between the adsorbent and adsorbate. The results indicated the interactions included hydrogen bonding and vdW interaction. Mt and MoS 2 interacted more strongly with ATE than ACE, which revealed the reason MoS 2 /Mt, Mt and MoS 2 possessed higher adsorption capacity for ATE. [Display omitted] • MoS 2 /Mt composite was successfully synthesized. • Compared with MoS 2 and MT, MoS 2 /Mt has better adsorption capacity for ATE and ACE. • Adsorption capacity of MoS 2 /Mt composite for ATE is larger than that for ACE. • The adsorption of ATE and ACE on MoS 2 /Mt was fitted to the Langmuir model. • Interactions of MoS 2 /Mt with ATE or ACE include hydrogen bonding and vdW interaction. [ABSTRACT FROM AUTHOR]

• AL-HAP was synthesized and used to remove heavy metals from wastewater firstly. • AL-HAP had a huge improvement on the adsorption capacity to Pb2+, Cu2+ and Cd2+. • DFT, HOMO, ESP and IGM were firstly applied to explore the properties of AL-HAP. • AL and metal ions form a ternary complex with HAP to improve removal of metal ions. • There were ionic bond, hydrogen bonds and van der Waals interactions. In this paper, a new nanobiomaterial, alendronate hydroxyapatite (AL-HAP), was synthesized by the conventional co-precipitation method with alendronate (AL) as dopant, and applied in the removal of heavy metal contaminants for the first time. The characterization results showed that the crystallinity of the AL-HAP nanocomposite biomaterials after doping has been greatly deteriorated, and the pore volume and pore size increased. When the doping amount of AL was 10 %, the maximum adsorption capacity of AL-HAP for Pb2+, Cd2+ and Cu2+ can reach 1431.8, 469 and 226.6 mg/g, respectively, which was much higher than that reported in other literature. Meanwhile, the adsorption mechanism of AL-HAP for heavy metal ions was discussed from both the views of experimental and Multiwfn program theoretical calculation based on density functional theory (DFT). Quantitative molecular surface analysis was carried out for the first time to study the minimum points and the positions of electrostatic potential (ESP) and average local ionization energy(ALIE), as well as the exact values, giving more accurate and reliable analysis conclusions for the reaction sites and binding mode. In addition, the independent gradient model (IGM) method was also firstly applied to investigate the interactions between AL and HAP or AL-HAP nanocomposite with metal ions. AL-HAP is a potential adsorption material for heavy metal wastewater treatment and soil remediation because of its advantages such as convenient synthesis, excellent adsorption performance and no secondary pollution. [ABSTRACT FROM AUTHOR]

The corresponding adsorption mechanism of the adsorbent in the process of adsorbing phosphate. As shown, three adsorption mechanisms of the adsorbent in the process of adsorbing phosphate: 1: The combination of PO 4 3− and La3+ produces LaPO 4 with smaller Ksp. 2: H 2 PO 4 − and HPO 4 2− enters the interlayer through a substitution reaction with OH− between the LDH layers to realize the adsorption of phosphate. 3: The electrostatic mutual attraction between quercetin and phosphate realizes the adsorption of phosphate. [Display omitted] Severe water eutrophication due to large releases of phosphorus has become a worldwide environmental problem. Adsorption active sites is less of traditional adsorbents in the phosphorus removal process resulting in low removal efficiency, so the new high-efficiency phosphorus removal adsorbents become an effective way to solve the problem. In this work, quercetin modified MnFe layered double hydrotalcite three-dimensional composites structures encapsulated by lanthanum (La(III)) nanoparticles (QLa@MnFe-LDH) were successfully prepared by a classical hydrothermal method. The results of the adsorption experiments show that La(III) nanosphere-encapsulated MnFe-LDH provides a more adequate binding site for phosphate adsorption. The adsorption performance of QLa@MnFe-LDH for phosphate was outstanding, the maximum adsorption capacity was 346.5 mg/g at 298.15 K, which was 300 % higher than that of MnFe-LDH. Moreover, QLa@MnFe-LDH retained its high adsorption capacity (>315.5 mg/g) over a wide range of pH (4.0 ∼ 7.0). The active sites of the reactions were predicted by Multiwfn and Visual Molecular Dynamics (VMD), and novel visualization studies of weak interactions were applied to theoretical studies. The modified MnFe-LDH encapsulated by La nanospheres has a strong adsorption capacity for phosphate adsorption. Therefore, the modified QLa@MnFe-LDH was expected to become an effective adsorption material for phosphorus removal. [ABSTRACT FROM AUTHOR]

An eco-friendly corncob biochar based montmorillonite composite (Cc-Mt) was synthesized for the single adsorption and co-adsorption of lead (Pb(II)) and a pharmaceutical emerging organic contaminant Atenolol (ATE). In single adsorption system, the maximum equilibrium capacity of Cc-Mt for Pb (II) and ATE were 139.78 mg g−1 and 86.86 mg g−1, respectively, but for montmorillonite just 98.69 mg g−1 and 69.68 mg g−1, for corncob biochar just 117.54 mg g−1 and 47.29 mg g−1. Meanwhile,co-adsorption properties of ATE and Pb(II) on Cc-Mt composite were performed and found that the influence of ATE on the adsorption of Pb(II) was greater than the effect of Pb(II) on that of ATE. Moreover, Multiwfn program based on quantum chemical calculation was used to quantitatively analyze electrostatic potential (ESP) distribution, average local ionization energy (ALIE) distribution and their minimum points on neutral ATE and protonated ATE (PATE) molecules to reveal the microscopic adsorption mechanism of Cc-Mt composite to ATE, the results showed that the amino N and amide oxygen atom were easier to provide lone pair of electrons, generating hydrogen bonds or strong electrostatic interactions with functional groups on the surface of Cc-Mt, meanwhile hydroxyl O atom was also a possible reaction site. For PATE molecules, only the oxygen atom of the amide group was the most likely reactive site. Image 1 • Synthesized biochar-montmorillonite composite showed high absorption efficiency of Pb(II) and β-blocker (atenolol). • Coadsorption characteristic of Pb(II) and atenolol onto biochar-montmorillonite composite was studied. • Multiwfn program based on quantum chemical calculation was used to reveal the microscopic adsorption mechanism. [ABSTRACT FROM AUTHOR]

[Display omitted] • Environmentally friendly D-Mt composite is prepared. • The adsorption of AMP and AMX by D-Mt-1.4 under different conditions was studied. • DFT was applied to quantitatively analyze the molecular surface of AMP and AMX. • Multiwfn program was applied to quantitatively analyze the molecule surface. The quaternary ammonium surfactant-dodecyl benzyl ammonium chloride (DDBAC) was applied to modify Ca-montmorillonite (Ca-Mt) to obtain organo D-Mt that was used as the adsorbent for micropollutants-ampicillin (AMP) and amoxicillin (AMX). The XRD characterization indicated that DDBAC intercalated the interlayer space of Ca-Mt. When the amount of modifier was 1.4 CEC, the basal spacing enlarged from 1.53 nm to 2.97 nm, and the arrangement of modifier molecules were sloped in the interlayer of Ca-Mt along the longest axis. The saturated adsorption capacity of D-Mt-1.4 for AMP and AMX was 30.86 mg/g and 13.29 mg/g, respectively, while the saturated adsorption capacity of Ca-Mt for two contaminants was only 0.36 mg/g and 0.16 mg/g, respectively. The adsorption of the two pollutants was more consistent with Freundlich adsorption isotherm second-order kinetic model, and the thermodynamic study suggested that adsorption was more likely to occur at higher temperatures, which means that the adsorption of two pollutants was a spontaneous endothermic process. Moreover, Multiwfn wavefunction program based on Density Functional Theory (DFT) was applied to reveal the microadsorption mechanism of D-Mt to two pollutant molecules. This work confirmed that Ca-Mt functionalized by DDBAC was promising adsorbents for micro-contaminants of antibiotics and the insight of the adsorption mechanism from the atomic level, providing theoretical guidance for architecting high performance adsorbent. [ABSTRACT FROM AUTHOR]

[Display omitted] • The novel ampholytic surfactant was firstly used to modify acidified Na-Mt. • Cationic panthenol modified Na-AMt had a higher adsorption capacity to two pollutants. • The arrangement of different components in the interlayer of Mt was revealed. • The bonding characteristics and dynamic behavior of different species were explored. • The electrostatic interaction and hydrophobic partitioning were demonstrated. A novel ampholytic surfactant (cationic panthenol, CP) modified montmorillonite (CPMMt) was firstly prepared and investigated its removal effect and mechanism for a class of emerging pollutants such as benzothiazole (BTH) and 2-hydroxybenzothiazole (2-OH-BTH) in water. Batch experiments were conducted to probe the effects of various conditions on the adsorption. The results showed CPMMt-1.0 had greater adsorption performance for BTH and 2-OH-BTH than Na-AMt (acidified Na-Mt), and the maximum equilibrium adsorption capacities of CPMMt-1.0 for BTH and 2-OH-BTH were three times that of Na-AMt. Zeta potential analysis, the effect experiments of solution pH combined with Multiwfn wave function program were carried out to inspect the electrostatic interaction. Furthermore, molecular dynamics simulation was applied to investigate the dynamics behavior of cationic panthenol (CP) and BTH or 2-OH-BTH in the interlamellar of montmorillonite. The results demonstrated that CP molecules presented a lateral bilayer structure, which was in good agreement with XRD experimental data, and the interaction between BTH and the surface of montmorillonite was stronger than that of 2-OH-BTH, which implies that the CPMMt-1.0 had better adsorption performance for BTH than 2-OH-BTH, which was consistent with the experimental results. The adsorption mechanism involved electrostatic interaction and hydrophobic partitioning. [ABSTRACT FROM AUTHOR]

Benzyldimethylhexadecylammonium chloride (HDBAC) modified montmorillonite was synthesized and the compounds were used for the adsorption of diclofenac sodium (DCF) and ibuprofen (IBU). The adsorption effect was the best when the best dosage of the HDBAC was 1.6 CEC (cation exchange capacity). The adsorption capacity (q e) of H-Mt-1.6 for DCF and IBU was 125.55 mg/g and 81.64 mg/g, respectively. The q e of Ca-Mt for DCF and IBU was 54.02 mg/g and 13.14 mg/g, respectively. H-Mt-1.6 had higher adsorption effect than Ca-Mt. The adsorption process of H-Mt-1.6 on DCF followed the Langmuir adsorption model and the adsorption process of IBU followed the Freundlich adsorption model. The equilibrium could be reached after 120 min. The adsorption process of H-Mt-1.6 on DCF and IBU followed a pseudo-second-order kinetic model. The adsorption on DCF was endothermic, while adsorption on IBU was exothermic. [Display omitted] [ABSTRACT FROM AUTHOR]

• Montmorillonite was modified with green and environment-friendly Histidine salt. • His-Mt is proved to be a high-efficiency adsorbent for removal of heavy metal ions. • Maximum adsorption capacity for Pb(II) and Cu(II) with His-Mt is 107.73 mg/g and 30.72 mg/g. • Ion exchange is main mechanism by Na-Mt by forming Pb(CO 3) 2 or Cu(OH) 2. A novel nanocomposite of sodium montmorillonite with L-Histidine (His-Mt), was prepared to remove Pb(II) and Cu(II) from aqueous media. The resulting nanocomposites were characterized by XRD, FT-IR, BET, SEM, TG/DTG, XPS techniques. All characterizations confirmed the anchoring of L-Histidine to Na-Mt, and the packing sequence of His in the interlayer gallery may form a monolayer structure. The His salt obtained a skewed orientation compared to the silicate surface. The single/ co-adsorption of Cu(II) and Pb(II) by pure and modified i.e. Na-Mt and His-Mt were carried out by batch adsorption experiments. The maximum adsorption capacity (q max) of Pb(II) and Cu(II) by Na-Mt and modified His-Mt was 89.08 mg/g, 23.93 mg/g, and 107.73 mg/g, 30.72 mg/g, correspondingly. The pseudo-second-order model (kinetic model) and Langmuir model (isotherm model) well-matched with the adsorption process. The data analysis showed it was an endothermic, favorable and spontaneous process, Cu(II) and Pb(II) showed competitive adsorption in the co-adsorption system. Na-Mt adsorbed M(II) ions by ion exchange mechanism, while M(II) formed complexes with histidine and were adsorbed in the interlayer region or the surface of His-Mt. [ABSTRACT FROM AUTHOR]

• A green and environment-friendly modifier was used to prepare Met-Mt. • The mechanism of adsorption by Met-Mt was studied by ESP and ALIE analysis. • Met-Mt exhibits excellent performance for removal of Pb2+. A novel and platelike nanomaterial of methionine-montmorillonite composite was successfully prepared and applied to the adsorption of lead ions in aqueous. The application of a series of characterization methods, such as XRD, FT-IR, BET, TG/DTG, SEM revealed the morphology, structure and physicochemical properties of the nanocomposites and confirmed the anchoring effect of methionine on Na-Mt. Furthermore, it has been demonstrated that the filling arrangement of methionine in the interlayer channel can be oriented along the y-axis or the z-axis or inclined to the silicate surface to form a single layer structure. Under optimized experimental conditions, Met-Mt-0.8 composites were verified to be the most effective adsorbent for Pb2+ ion along with a maximum adsorption capacity of 117.79 mg/g, significantly higher than that of Na-Mt (101.11 mg/g). Gaussian program and Multiwfn program were united to take a sight on the microscopic adsorption mechanism of Met-Mt and Pb2+, concluding that methionine formed a complex with lead ions and facilitated them to lock in the montmorillonite layer. Moreover, methionine is ligated with Pb2+ by oxygen atom on C-OH in the carboxyl group. [ABSTRACT FROM AUTHOR]

Sodium lignosulfonate (Na-LS) was used to modified montmorillonite to form lignosulfonate-montmorillonite (LS-MMT). The as-prepared samples were characterized by various equipment to analyze the surface morphology and structure of the pure and reformed samples. The adsorption capability (q e , mg/g) of LS-MMT or Ca/Na-MMT for Pb(II) and Cu(II) at different reaction intervals, the concentration of metal ions, temperature, and pH were studied by batch adsorption experiments. The results revealed that LS-MMT displayed a higher adsorption capacity than Ca/Na-MMT. The pH of solutions had a great influence on the q e of the two adsorbents, and the q e was slightly enhanced with temperature increasing. The isotherm and kinetic experiments studies indicated that the adsorption of heavy metal on LS-MMT or Ca/Na-MMT fit well with the Langmuir model and pseudo-second-order kinetic model. The competitive adsorption showed that LS-MMT had a stronger affinity for Pb(II) than Cu(II), which was different from Ca/Na-MMT. Additionally, the desorption experiment showed that LS-MMT had a stronger ability to lock heavy metal ions than Ca/Na-MMT in an acidic environment with pH ranging from 3 to 5. Unlabelled Image • Lignin is a non-toxic natural polymer comprising many functional groups, i.e. carboxy, phenol, hydroxyl and methoxy groups. • The results revealed that LS-MMT displayed a higher adsorption capacity than Ca/Na-MMT. • The isotherm and kinetic experiments fit well with the Langmuir model and pseudo-second-order kinetic model. • The competitive adsorption showed that LS-MMT had a stronger affinity to Pb(II) than Cu(II). • LS-MMT had a stronger ability to lock heavy metal ions in an acidic environment with a pH range from 3 to 5. [ABSTRACT FROM AUTHOR]

Abstract A novel Gemini surfactant, Propyl bis (hexadecyl dimethyl ammonium) chloride (16-3-16), was utilized to modify Ca-montmorillonite (Ca-Mt) to obtain organo-montmorillonite (G-Mt). The structure and morphology of G-Mt were characterized by X-ray diffraction (XRD), Fourier Transform Infrared spectroscopy (FT-IR), Scanning electron microscope (SEM), Energy Dispersive Spectrometer (EDS), Thermogravimetric analysis (TGA), N 2 adsorption/desorption isotherms (BET) and Zeta potential. G-Mt was used to adsorb a class of emerging contaminants (ECS) such as 1-Hydroxybenzotriazole (HOBT), 1H-Benzotriazole (BTA) and 5-Methyl-1H-benzotriazole (TTA) from wastewater. Molecular dynamic (MD) simulations were performed to reveal the arrangement of 16-3-16 in the interlayer gallery of Ca-Mt. Furthermore, the adsorption properties of G-Mt were observed under different experimental conditions. The results showed that the saturation loading of 16-3-16 on Ca-Mt was 1.0 CEC and the maximum adsorption capacities at equilibrium were 25.93 mg/g, 18.31 mg/g and 16.24 mg/g for HOBT, BTA, and TTA, respectively. However, the adsorption capacities of three contaminants on Ca-Mt were only 2.37 mg/g, 1.28 mg/g, and 1.06 mg/g. The optimum removal of HOBT, BTA and TTA occurred at pH 4, 9, 9 respectively. The adsorption processes of three contaminants fitted well with the Langmuir isotherm model and the pseudo-second-order model. Thermodynamic results indicated that the adsorption processes of HOBT, BTA, and TTA on G-Mt were spontaneous and endothermic. These researches are expected to provide a sixpenny and efficient method to treat emerging contaminants in wastewater. [ABSTRACT FROM AUTHOR]

In a water solution and with a low reaction temperature of 85 °C, the green preparation of lanthanum-modulated MOF-808 (Zr) was realized, the obtained La-MOF-808 have smaller grain size, larger specific surface area, higher pore volume and larger average pore diameter. When the molar ratio of La: Zr=1:1, 1L-MOF-808 had the best fluoride ion removal performance, and its maximum adsorption capacity for F- reached 101.4 mg/g, which was higher than that of the unmodulated MOF-808 and some other reported fluorine adsorbents. Meanwhile, the regeneration experiment demonstrated that even after five cycles, 1L-MOF-808 retained 73.8 % of its initial adsorption capacity, highlighting its commendable reusability. In addition, when 1L-MOF-808 was applied to actual fluorine-containing wastewater, with the fluoride ion concentration of 25.3 mg/L and an adsorbent dosage of 0.6 g/L, 1L-MOF-808 exhibited excellent resistance to anionic interference (SO 4 2-, Cl-), the concentration of fluoride ions in effluent was lower than 10 mg/L, meeting the stipulations of fluoride ion discharge outlined in GB39371–2020. Further adsorption mechanism investigation revealed that 1L-MOF-808's affinity for F- was attributed to electrostatic interaction and ligand exchange. Overall, the as-synthesized 1L-MOF-808 not only presents an environmentally friendly approach to producing MOF materials without organic solvents but also develops a new strategy for the design of high-performance adsorbent for effectively removing fluoride ions from wastewater. [Display omitted] • La-modulated MOF-808(Zr) was prepared for the first time and used to remove F-. • The adsorption mechanism involved electrostatic interaction and ligand exchange. • The maximum adsorption of 1LMOF-808 for F- was 101.4 mg/g. • La modulating provided additional active sites and improved the adsorption effect. [ABSTRACT FROM AUTHOR]

Highly efficient multifunctional adsorbent successfully realizes the removal of Cr ions from wastewater. The adsorbent is easily separated from the water to avoid secondary pollution. [Display omitted] • A novel 3D multifunctional composite magnetic adsorbent material has been successfully synthesized and applied for the removal of Cr(VI) from solution. • The composite adsorbent enables efficient capture and reduction of Cr(VI) under full light exclusion conditions. • The exceptional recyclability mitigates the issue of secondary contamination from the adsorbent. Designing a magnetic adsorbent material that is both reducible and has strong adsorption properties is significant in reducing Cr(VI) ion pollution. Herein, a 3D multifunctional composite adsorbent for Cr(VI) ions was obtained by using Fe 3 O 4 surface-arrayed magnesium iron layered double hydroxides (Mg/Fe-LDH) micro sheets as a substrate with in situ growth of Cu 2 O nanoparticles (Cu 2 O NPs) on their surfaces. Under dark conditions, adsorption capacity of the Cu 2 O@LDH@Fe 3 O 4 for Cr(VI) was up to 218.82 mg·g−1, surpassing that of Cu 2 O, Mg/Fe-LDH@Fe 3 O 4 , and Mg/Fe-LDH by factors of 1.39, 4.41, and 8.32 respectively. Surprisingly, the removal of Cr(VI) was as high as 76.16 % by the Cu 2 O@LDH@Fe 3 O 4 (C initial = 200 mg/L, pH = 3). Kinetic, isotherm, and thermodynamic results reveal that the removal of Cr(VI) by the Cu 2 O@LDH@Fe 3 O 4 is consistent with the pseudo-second-order kinetic model of spontaneous monomolecular layer chemisorption. Density functional theory (DFT) calculations show that HCrO 4 - has a lower energy band gap and is more easily reduced by Cu 2 O. Therefore, the reason for the adsorbent having more removal effect under acidic conditions was revealed. The XPS and FT-IR experimental mechanism analysis results indicated that Cr(VI) is immobilized on the Cu 2 O@LDH@Fe 3 O 4 surface through electrostatic interactions, followed by reduction to Cr(III) by Cu 2 O NPs, which is subsequently adsorbed on the surface of the Cu 2 O@LDH@Fe 3 O 4. This novel adsorbent structure and unique Cr(VI) removal mechanism provide new ideas for the design of future adsorbents. [ABSTRACT FROM AUTHOR]

Abstract: The interaction of organic phosphonates with mineral surfaces is of interest owing to their use as scale inhibitors. Molecular dynamic (MD) simulations have been employed to study the adsorption of four phosphonic acids, i.e. amino tris(methylene phosphonic acid) (ATMP), ethylene-diamine tetra(methylenephosphonic acid) (EDTMP), hexamethylene-diamine tetra(methylenephosphonic acid) (HDTMP), and diethylene-triamine penta(methylenephosphonic acid) (DTPMP) onto the stepped calcite (011) surface. It has been found that the phosphonate molecules can energetically interact well with the (011) face on the stepped dihedral nook. Furthermore, the strength of adsorption is DTPMP>HDTMP>EDTMP>ATMP based on the binding energy including vdw and electrostatic interaction, in agreement with the pHCM experiment. The results indicate that the phosphonic group number and the length of the backbone methylene chain play an important role in inhibitor effectiveness. [Copyright &y& Elsevier]

The release of benzothiazoles into the environment has been reported to affect the ecological environment and human health, so it makes significant sense to remove benzothiazoles from aquatic environment. They are poorly eliminated by conventional wastewater treatment. A few studies have shown that benzothiazoles are difficult to bioaccumulate or sorb to particles, therefore, it is very meaningful to study their efficient adsorption. In this work, the novel combined modified montmorillonite with hydroxyl iron pillared and cationic panthenol intercalation (Fe-CPMMt) was firstly prepared and evaluated its removal effect for emerging contaminant-benzothiazole. The batch adsorption experiments showed that the maximum adsorption capacity of Fe-CPMMt for benzothiazole was 69.72 mg/g, while that of the original acidified sodium montmorillonite, alone hydroxyl iron pillared montmorillonite (Fe-AMt), alone cationic panthenol intercalated montmorillonite were 11.39 mg/g, 43.68 mg/g and 38.18 mg/g, respectively. The adsorption process for benzothiazole on Fe-CPMMt-1.0 conformed well to Langmuir isotherm adsorption model and the pseudo-second-order kinetic model, and was spontaneous and endothermic. Moreover, combining with the Zeta potential values of Fe-AMt and Fe-CPMMt-1.0, and with the help of Multiwfn wave function program based on density functional theory, the electrostatic attraction and coordination between Fe-AMt and benzothiazole, while the electrostatic interaction, hydrophobic partitioning, complexation, p-π/π, OH/π and CH/π interactions were verified between Fe-CPMMt and benzothiazole pollutant. The work confirmed that the novel combined modified montmorillonite with hydroxyl iron pillared and cationic panthenol intercalation has a better adsorption effect on benzothiazole. Combined with the insight into the adsorption mechanism from the atomic level, it might provide novel information for exploring a new more efficient inorganic-organic combined modified montmorillonite adsorbent for removing stubborn organic contaminants in water. [Display omitted] [ABSTRACT FROM AUTHOR]

The novel environment-friendly hexadecanoamide propyltrimethy lammonium chloride (NQAS16-3) surfactant with different amounts (0.2, 0.4, 0.6, 0.8, 1.0, 1.2 CEC) was firstly used to modify montmorillonite, and the obtained organomontmorillonite (N-Mt) with the amount of surfactant equal to 1.0 CEC was utilized to adsorb two β-blocker pollutants- Atenolol (ATE) and acebutolol (ACE). The experimental results indicated that the equilibrium adsorption capacity of N-Mt(the organo-montmorillonite that the amount of modifier was 1.0 CEC) for ATE and ACE was 93.47 mg/g and 84.55 mg/g, respectively, which was more than twice that of raw montmorillonite for two pollutants, the adsorption was better fitted with the pseudo-second-order model and Langmuir isotherms model, and the adsorption was the spontaneous and exothermic process. Moreover, combining with the Zeta potential values of N-Mt, and with the help of Multiwfn wave function program based on density functional theory (DFT), the electrostatic interaction and the hydrophobic partitioning between N-Mt and two pollutant molecules were verified, p-π/π interaction between NQAS16-3 and ATE (or ACE) may be contributed to the increasing adsorption capacity of N-Mt for two β-blocker pollutants. The work provided novel organomontmorillonite for the removal of non-degradable β-blocker pollutants and the insight of the adsorption mechanism from the atomic level. [ABSTRACT FROM AUTHOR]

• Ternary core-shell CS@PANI@LDH composite was synthesized and characterized. • The maximum adsorption capacity of CS@PANI@LDH was 618.16 mg/g for DCF. • Multiwfn, Chimera, VMD, and IGM were combined to reveal the adsorption mechanism. • Deduced binding mechanism was electrostatic, hydrogen bonding, and π–π interaction. The efficient removal of Diclofenac sodium (DCF), a nonsteroidal anti-inflammatory drug, has attracted more and more attention. In this work, ternary core-shell CS@PANI@LDH composite was synthesized via the in-situ growth of Mg/Al layered double hydroxide plates onto polyaniline-wrapped carbon sphere and applied for DCF removal. Various influence factors like concentration, pH, time, temperature, and background electrolytes were systematically investigated. The maximum adsorption capacity was 618.16 mg/g. Besides, after 5 regeneration cycles, CS@PANI@LDH still retained high adsorption capacity. The adsorption mechanism was investigated by Fourier transformed infrared spectroscopy (FT-IR) and X-ray photoelectron spectroscopy (XPS) characterization analyses. Simultaneously, the Multiwfn program combined the Chimera program was applied to calculate and visualize the localized orbit locator (LOL) of π electrons in DCF− molecule, which explored the π electronic structure and conjugation characteristics of DCF− molecule. Moreover, the Independent Gradient Model (IGM) analysis based on pro-molecular density revealed the interaction sites and interaction strength between DCF and LDH. The adsorption mechanism could be explained through electrostatic interaction and hydrogen bonding between LDH and DCF, π-π interaction between DCF and PANI. It was the synergistic effects of different interactions that improved the adsorption of DCF by CS@PANI@LDH composite. [ABSTRACT FROM AUTHOR]

• MD simulations reveal the interaction essence of deprotonated HEDP and HAP in presence of water. • The uptake of Cu2+ by single nano-hydroxyapatite and HEDP-HAP-0.5 hybrid system was 40.32 and 171.8 mg/g, respectively. • The adsorption mechanisms of HEDP-HAP hybrid system on Cu2+ involve the formation of surface complexes and ion exchange. The adsorption capacities of different ratios of 1-hydroxyethylidene-1, 1-diphosphonic acid (HEDP) and nano-hydroxyapatite (HAP) hybrid systems on Cu2+ were probed. The FTIR, XRD, SEM and EDS analyses showed that HEDP with Cu2+ adsorbed on the surface of HAP and a new crystal phase appeared. The content of adsorbed Cu2+ were 4.4% and 21.8% on the surface of single HAP and HEDP-HAP-0.5 hybrid system, respectively, and later was 4.94 times that of the former. Conversely, the Ca/P (mol) ratio decreased from 1.40 to 0.61, indicating more Ca2+ were replaced by Cu2+. Meanwhile, molecular dynamics (MD) simulations results showed that HEDP and water molecules both formed ordered adsorption layer with similar concentration profiles, but the former preferred to gather on the HAP surface than the latter. The electrovalence bonds between the phosphonic acid functional groups of HEDP and Ca2＋ of HAP surface played the dominant role in their adsorption. The adsorption results showed that the maximum adsorption capacity of single hydroxyapatite for Cu2+ was 40.32 mg/g, while the maximum adsorption capacities reached 99.11, 171.8 and 147.27 mg/g for HEDP-HAP-0.2, HEDP-HAP-0.5 and HEDP-HAP-1.0 hybrid systems, respectively. The study illustrated that the adsorption process accorded with the pseudo-second-order kinetic and Langmuir isotherm model. [ABSTRACT FROM AUTHOR]

• Protonated graphite carbon nitride and acid activated montmorillonite (g-C 3 N 4 /Mt). • Batch experiments carried out at various conditions i.e. adsorbate concentration, pH, temperature, and contact time. • 2%-g-C3N4/Mt showed enhanced adsorption capacity for PO 4 3− and Pb(II), 5.06 mg/g and 182.7 mg/g respectively. • The adsorption process for both contaminants showed well-fitting with the pseudo-second-order kinetic model. • The thermodynamic study suggested that the adsorption of Pb(II) was a spontaneous and endothermic process. A novel protonated graphite carbon nitride and acid-activated montmorillonite (g-C 3 N 4 /Mt) composite was prepared and evaluated its removal efficiency for PO 4 3− and Pb(II) from aqueous media. The as-prepared composite was characterized by XRD, FT-IR, TG, XPS, SEM, BET and Zeta potential. Batch experiments were carried out under various conditions such as the amount of adsorbent, initial adsorbate concentration (C o), solution pH, temperature, and contact time. 2.0%-g-C 3 N 4 /Mt presented maximum adsorption capacity for PO 4 3− and Pb(II) as compared to single g-C 3 N 4 , Mt or other synthesized composites. The removal efficiency of the as-prepared composite (2.0%-g-C 3 N 4 /Mt) was significantly elevated owing to the synergistic effects and the saturated adsorption capacities of PO 4 3− and Pb(II) on 2%-g-C3N4/Mt was 5.06 mg/g and 182.7 mg/g respectively. While the saturated adsorption capacity of bare g-C 3 N 4 was only 1.56 mg/g and 22.3 mg/g for PO 4 3− and Pb(II) respectively, and bare Mt showed adsorption capacity of 0.65 mg/g and 124.2 mg/g for PO 4 3− and Pb(II) respectively. The adsorption process for both contaminants showed well-fitting with the pseudo-second-order kinetic model, and the adsorption isotherm for both contaminants followed the Langmuir model. The thermodynamic study suggested that the adsorption of Pb(II) was a spontaneous and endothermic process. [ABSTRACT FROM AUTHOR]

Mg/Al layered double hydroxides (LDH) intercalated by Ethylenediamine-tetramethylene phosphonic acid (EDTMP) was synthesized to remove Pb2+ and Cd2+ from aqueous solutions, and the intercalation of EDTMP enhanced the adsorption capacity of LDH for both of the heavy metal ions. At a pH of 6.5 and with an optimal intercalation amount of 20% EDTMP, the 20EDT-LDH composite demonstrated an adsorption capacity of 249.82 mg/g for Pb2+ and 160.85 mg/g for Cd2+, resulting in a removal rate of 64.34% for Pb2+ and 99.93% for Cd2+. 20EDT-LDH showed great resistance to interference ions, as it maintained satisfying adsorption performance when a much higher concentration of K+ and Ca2+ than that of Pb2+ and Cd2+ were present, with the adsorption capacity of Pb2+ and Cd2+ being greater than 83.4% and 66.3% of the maximum adsorption capacity, respectively. This was due to the strong chelation ability of EDTMP with Pb2+ and Cd2+, as confirmed by characterizations after adsorption of 20EDT-LDH with Pb2+ and Cd2+. Moreover, the affinity between EDTMP and LDH was revealed via Independent Gradient Model based on the Hirshfeld partition of molecular density (IGMH) and Hirshfeld surface analysis. [Display omitted] • LDH with EDTMP was firstly prepared and separate Pb2+ and Cd2+. • The adsorption capacity of 20EDT-LDH greatly improved than that of LDH. • IGMH and Hirshfeld surface was executed to visualize the interaction. • The coordination mechanism between EDTMP and Pb2+ or Cd2+ was revealed. • The recycle of 20EDT-LDH was good. [ABSTRACT FROM AUTHOR]

Abstract This paper describes a modification method of Na-montmorillonite (Na-Mt) with carboxymethyl-chitosan (CMC). The as-prepared samples were analyzed by Fourier transform infrared (FT-IR), X-ray diffraction (XRD), Brunauer-Emmett-Teller (BET) surface analyzer and thermogravimetric analysis (TGA). Two common tetracycline antibiotics, tetracycline (TET) and chlortetracycline (CTC), were selected as the represented pollutants and adsorbed by CMC-Mt under different experimental conditions. The intercalation of CMC obviously amplified the basal spacing of the interlayers confirmed by XRD measurements and improved the adsorption capacities of montmorillonite to some degree. The results showed that the tetracycline antibiotic sorption onto CMC-Mt was mainly dependent on pH and was not affected by temperature. Besides, the removal of TET and CTC rapidly attained an equilibrium within 2 h of contact time. The kinetic data of adsorption was determined by first-order, second-order kinetics and intraparticle diffusion models. The kinetic study indicates that the TET and CTC adsorption processes obeyed the second-order kinetics. The Freundlich isotherm study was in agreement with the practical data, suggesting a heterogeneous sorption process. Furthermore, the thermodynamic studies revealed that the removal process was more spontaneous at a lower temperature, implying it an exothermic reaction. The synthesized adsorbent CMC-Mt can be widely used in the treatment of wastewater. Graphical abstract Unlabelled Image Highlights • Preparation of the modified Na montmorillonite with carboxymethyl-chitosan • The adsorption of tetracyclines from aqueous solution onto the as-prepared adsorbent was investigated. • The adsorption process is exothermic, heterogeneous and spontaneous at lower temperature. • The Freundlich isotherm study was in agreement with the practical data. [ABSTRACT FROM AUTHOR]

A novel multi amine-containing Gemini surfactant (including four positively charged N) modified organo-montmorillonite (GMt) was prepared and served as adsorbents of phenol, o-chlorophenol (2-CP) and 2,4,6-trichlorophenol (2,4,6-TCP). The structure and morphology of GMt were studied by Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), N 2 adsorption/desorption isotherms (BET) and thermo gravimetric analysis (TGA). A batch technique was applied to investigate the influence of various factors, and the results illustrated that the saturated intercalation concentration of the modifier was 0.8 times to the cation exchange capacity (CEC) of the original Na-Mt and the adsorption was pH dependent, the optimum adsorption occurred at pH = 10, 7, 5 for phenol, 2-CP and 2,4,6-TCP, respectively. At the same conditions, the adsorption capacities of original Na-Mt were only 8.29 mg/g, 26.20 mg/g and 39.13 mg/g for three phenolic pollutants, while the maximum equilibrium adsorption amounts were 81.68 mg/g, 336.59 mg/g and 535.49 mg/g for phenol, 2-CP and 2,4,6-TCP, respectively. The adsorption kinetics of all the three phenols was in good agreement with the pseudo-second order kinetics model. The adsorption isotherm of 2,4,6-TCP was abided by Langmuir and Freundlich isotherm, however, phenol and 2-CP were better modeled by Freundlich isotherm. The negative values of ∆ G ° and positive values of ∆ H ° got from thermodynamic study confirmed that the adsorption of 2-CP and 2,4,6-TCP on GMt was a physical, spontaneous and endothermic process. The adsorption process of phenol was an exothermic process. Both adsorption and partition contributed to the adsorption of these three phenols to organo-montmorillonite. [ABSTRACT FROM AUTHOR]

[Display omitted] • High dispersion and stable attachment of LDH on nitrogen and sulfur doped porous carbon (NSPC). • The synergistic effect of LDH and NSPC enhances the adsorption of heavy metal ions. • The adsorption mechanism was attributed to surface complexation. Layered double hydroxides (LDHs) composites (NSPC@LDH) were successfully prepared on nitrogen and sulfur-doped porous carbon (NSPC) by a simple co-precipitation method. The synergistic effect between the modified porous carbon and LDH enhanced its adsorption performance. Compared with pure LDH, the composite had a larger specific surface area (188.78 m2/g) and pore structure with a smaller crystallite size (4.56 nm). The porous carbon carrier effectively mitigated the aggregation effect of LDH. The maximum adsorption capacities of NSPC@LDH for Zn2+ (100 ppm) and Cu2+ (100 ppm) were 125.7 mg/g and 137.5 mg/g, respectively, which were 2.85 and 2.39 times the original LDH. The XRD and XPS studies of the adsorbent after adsorption revealed that surface complexation and physical adsorption played a dominant role in the removal of Zn2+ and Cu2+, and the introduction of N, S heteroatoms provided more active centers for heavy metal ions. Moreover, after five desorption cycles, NSPC@LDH still exhibited high removal efficiency. The results indicated that the synthesized NSPC@LDH composites have great potential for removing Zn2+ and Cu2+ from aqueous solutions. [ABSTRACT FROM AUTHOR]

The maximum adsorption capacities of threonine-montmorillonite (Thr–Mt) composite to Pb2+ and Cu2+ in aqueous solution were higher than that of original sodium-montmorillonite (Na–Mt). Molecular dynamics (MD) simulation and Multiwfn wavefunction program based on density functional theory (DFT) were exploited to probe the interaction and mechanism between threonine-montmorillonite composite and Pb2+ or Cu2+. Moreover, for the first time, Independent Gradient Model (IGM) analysis was utilized to decode the interaction essence among Thr, Mt. and Pb2+ or Cu2+ to reveal the removal mechanism of Thr-Mt to Pb2+ and Cu2+. MD results indicated that the arrangement of Thr+ presented a preferred almost vertical orientation, which was consistent with the X-ray diffraction (XRD) result. There was hydrogen bonding between carboxyl group or hydroxy group of Thr+ and Mt. surface. Multiwfn calculation implied that the minimum points of ESP and ALIE were located near the O atoms of hydroxyl group and carboxyl group, which were most likely providing the lone pair electron to form a complex with the metal ion,which was accordance with the result of basin analysis. IGM analysis vividly revealed that O atoms of carboxyl group and hydroxyl group were binding sites, and the interaction between Pb2+ and Na–Mt or Pb2+ and Thr-Mt was stronger than that of Cu2+, which was well consistent with the experimental conclusion. Unlabelled Image • Environmentally friendly threonine-montmorillonite composite was prepared. • Molecular dynamics simulation was used to reveal the intercalation mechanism of Thr+. • Multiwfn program was applied to quantitatively analyze the Thr+ molecule surface. • The microscopic mechanism of Thr-Mt on Pb2+ and Cu2+ were probed via IGM analysis. [ABSTRACT FROM AUTHOR]

• Zole-HAP hybrid nanobiomaterial was applied to the removal of Pb2+ and Cu2+. • The effect of zole on the crystallinity and morphology of HAP were investigated. • Zole-HAP composite showed excellent adsorption properties for lead and copper ions. • Removal mechanisms were studied by experimental analysis and Multiwfn calculation. In this paper, a simple chemical precipitation method was proposed to obtain zoledronate functionalized hydroxyapatite (zole-HAP) hybrid nano- biomaterials (zole-HAP-HNBM) which were firstly applied to adsorption. The characterizations of materials verified that the addition of zoledronate declined the crystallinity and transformed the morphology of HAP from short rod shape to microsphere, changed micro structure of the hybrid nanobiomaterial. Adsorption experiments carried out under different conditions showed that adsorption capacity of the nanobiomaterial, enhanced by the addition of zoledronate in preparation, which is equal to 1460.14 mg/g on Pb2+ and 226.33 mg/g on Cu2+ in optimum qualifications, was elevated more than the reported values in many literatures. At last, the sorption mechanisms of HAP and zole-HAP for Pb2+and Cu2+ were probed by experiments and Multifwn program calculation in details. It suggested that the dominant sorption mechanisms of HAP for Pb2+ were ion exchange and dissolution-precipitation rather than surface complexation, while besides the dissolution-precipitation mechanism, surface complexation may contribute more in the adsorption process of 10zole-HAP for Pb2+. Once considering HAP and 10zole-HAP, removal mechanisms of Cu2+ could involve surface complexation and ion exchange. [ABSTRACT FROM AUTHOR]